4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

C31H38ClN3O4S — CID 132632702

About 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 132632702) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 132632702
• Molecular Formula: C31H38ClN3O4S
• Molecular Weight: 584.18 g/mol
• Exact Mass: 583.23
• IUPAC Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
• InChI: InChI=1S/C31H38ClN3O4S/c1-5-33-31(37)29(21-25-13-7-6-8-14-25)34(22-26-15-9-12-23(2)20-26)30(36)18-11-19-35(40(4,38)39)28-17-10-16-27(32)24(28)3/h6-10,12-17,20,29H,5,11,18-19,21-22H2,1-4H3,(H,33,37)
• InChIKey: YYSFLLAJDIENIP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.18
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (CID 132632702) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.

What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

The InChIKey is YYSFLLAJDIENIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-5-33-31(37)29(21-25-13-7-6-8-14-25)34(22-26-15-9-12-23(2)20-26)30(36)18-11-19-35(40(4,38)39)28-17-10-16-27(32)24(28)3/h6-10,12-17,20,29H,5,11,18-19,21-22H2,1-4H3,(H,33,37).

What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 584.18 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132632702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).